Back to Search
Cyclooctadiene Iridium Methoxide Dimer
CAS: 12148-71-9 | C18H30Ir2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12148-71-9
Molecular Formula:
C18H30Ir2O2
Molecular Mass:
662.87 g/mol
Names and Synonyms:
Cyclooctadiene Iridium Methoxide Dimer
Iridium, bis[(1,2,5,6-η)-1,5-cyclooctadiene]di-μ-methoxydi-
Iridium, dimethoxybis(1,5-cyclooctadiene)di-
1,5-Cyclooctadiene, iridium complex
Bis[(1,2,5,6-η)-1,5-cyclooctadiene]di-μ-methoxydiiridium
Di-μ-methoxobis(1,5-cyclooctadiene)diiridium
Bis(1,5-cyclooctadiene)-di-μ-methoxodiiridium
Bis(η4-1,5-cyclooctadiene)-di-μ-methoxodiiridium
Bis((1,5-cyclooctadiene)(μ-methanolato)iridium)
Bis(cyclooctadiene(methoxy)iridium)
Bis[(1,5-cyclooctadiene)(methanolato)iridium]
Bis(1,5-cyclooctadiene)dimethoxydiiridium
(1,5-Cyclooctadiene)methoxyiridium dimer
Bis[(1,5-cyclooctadiene)(methoxy)iridium]
Bis(1,5-cyclooctadiene)di-μ-methoxydiiridium
Identifiers:
SMILES:
C1=CCCC=CCC1.C1=CCCC=CCC1.C[O-].C[O-].[Ir+].[Ir+]
InChI:
InChI=1S/2C8H12.2CH3O.2Ir/c2*1-2-4-6-8-7-5-3-1;2*1-2;;/h2*1-2,7-8H,3-6H2;2*1H3;;/q;;2*-1;2*+1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 662.87 g/mol | CAS Common Chemistry |
| 664.150433 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclooctadiene_iridium_methoxide_dimer | CAS Common Chemistry |
| Canonical SMILES | [O-]1(C)[Ir+]234([O-](C)[Ir+]1567[CH]=8CC[CH]7=[CH]6CC[CH]85)[CH]=9CC[CH]4=[CH]3CC[CH]92 | CAS Common Chemistry |
| InChI | InChI=1S/2C8H12.2CH3O.2Ir/c2*1-2-4-6-8-7-5-3-1;2*1-2;;/h2*1-2,7-8H,3-6H2;2*1H3;;/q;;2*-1;2*+1 | CAS Common Chemistry |
| InChI Key | InChIKey=KYTFGRVLJKLCDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis[(1,2,5,6-η)-1,5-cyclooctadiene]di-μ-methoxydiiridium | CAS Common Chemistry |
| Cyclooctadiene iridium methoxide dimer | CAS Common Chemistry | |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.12 Ų | RDKit |
| LogP | 3.2936000000000014 | RDKit |
| Molar Refractivity | 85.34400000000005 | RDKit |
